USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 97 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 THR OG1 : rot -162:sc= 0.706 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -159:sc= 1.72 (180deg=0.579) USER MOD Single : A 17 ASN : amide:sc= 0.325 K(o=0.33,f=-8.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -170:sc= 1.17 (180deg=1.07) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.715 31.590 10.840 1.00 0.36 N ATOM 240 CA GLY A 16 -28.190 30.519 11.736 1.00 0.39 C ATOM 241 C GLY A 16 -28.119 31.031 13.176 1.00 0.40 C ATOM 242 O GLY A 16 -28.002 32.217 13.421 1.00 0.47 O ATOM 0 HA2 GLY A 16 -28.835 29.642 11.684 1.00 0.39 H new ATOM 0 HA3 GLY A 16 -27.200 30.207 11.403 1.00 0.39 H new ATOM 246 N ASN A 17 -28.184 30.142 14.134 1.00 0.43 N ATOM 247 CA ASN A 17 -28.115 30.576 15.564 1.00 0.48 C ATOM 248 C ASN A 17 -26.660 30.896 15.946 1.00 0.57 C ATOM 249 O ASN A 17 -25.978 30.098 16.561 1.00 0.67 O ATOM 250 CB ASN A 17 -28.644 29.385 16.372 1.00 0.54 C ATOM 251 CG ASN A 17 -30.120 29.147 16.040 1.00 0.52 C ATOM 252 OD1 ASN A 17 -30.879 30.081 15.879 1.00 0.60 O ATOM 253 ND2 ASN A 17 -30.561 27.925 15.927 1.00 0.68 N ATOM 0 H ASN A 17 -28.282 29.137 13.990 1.00 0.43 H new ATOM 0 HA ASN A 17 -28.698 31.478 15.754 1.00 0.48 H new ATOM 0 HB2 ASN A 17 -28.062 28.492 16.144 1.00 0.54 H new ATOM 0 HB3 ASN A 17 -28.528 29.577 17.439 1.00 0.54 H new ATOM 0 HD21 ASN A 17 -31.542 27.755 15.704 1.00 0.68 H new ATOM 0 HD22 ASN A 17 -29.925 27.139 16.062 1.00 0.68 H new ATOM 260 N LYS A 18 -26.185 32.064 15.577 1.00 0.58 N ATOM 261 CA LYS A 18 -24.774 32.456 15.908 1.00 0.70 C ATOM 262 C LYS A 18 -24.588 32.558 17.431 1.00 0.76 C ATOM 263 O LYS A 18 -25.554 32.539 18.171 1.00 0.74 O ATOM 264 CB LYS A 18 -24.582 33.835 15.258 1.00 0.69 C ATOM 265 CG LYS A 18 -24.174 33.673 13.788 1.00 0.78 C ATOM 266 CD LYS A 18 -22.888 34.463 13.517 1.00 0.90 C ATOM 267 CE LYS A 18 -23.142 35.960 13.732 1.00 0.94 C ATOM 268 NZ LYS A 18 -22.568 36.632 12.530 1.00 1.01 N ATOM 0 H LYS A 18 -26.715 32.765 15.059 1.00 0.58 H new ATOM 0 HA LYS A 18 -24.051 31.724 15.547 1.00 0.70 H new ATOM 0 HB2 LYS A 18 -25.506 34.409 15.326 1.00 0.69 H new ATOM 0 HB3 LYS A 18 -23.818 34.396 15.796 1.00 0.69 H new ATOM 0 HG2 LYS A 18 -24.020 32.619 13.558 1.00 0.78 H new ATOM 0 HG3 LYS A 18 -24.974 34.028 13.138 1.00 0.78 H new ATOM 0 HD2 LYS A 18 -22.094 34.121 14.180 1.00 0.90 H new ATOM 0 HD3 LYS A 18 -22.550 34.285 12.496 1.00 0.90 H new ATOM 0 HE2 LYS A 18 -24.208 36.169 13.828 1.00 0.94 H new ATOM 0 HE3 LYS A 18 -22.664 36.313 14.646 1.00 0.94 H new ATOM 0 HZ1 LYS A 18 -22.706 37.660 12.608 1.00 1.01 H new ATOM 0 HZ2 LYS A 18 -21.551 36.423 12.468 1.00 1.01 H new ATOM 0 HZ3 LYS A 18 -23.047 36.283 11.675 1.00 1.01 H new ATOM 282 N PRO A 19 -23.344 32.670 17.852 1.00 0.85 N ATOM 283 CA PRO A 19 -23.098 32.779 19.317 1.00 0.93 C ATOM 284 C PRO A 19 -23.927 33.914 19.967 1.00 0.84 C ATOM 285 O PRO A 19 -24.478 33.713 21.035 1.00 0.91 O ATOM 286 CB PRO A 19 -21.580 32.957 19.434 1.00 1.04 C ATOM 287 CG PRO A 19 -21.130 33.463 18.109 1.00 1.01 C ATOM 288 CD PRO A 19 -22.105 32.931 17.093 1.00 0.94 C ATOM 0 HA PRO A 19 -23.427 31.899 19.870 1.00 0.93 H new ATOM 0 HB2 PRO A 19 -21.328 33.661 20.228 1.00 1.04 H new ATOM 0 HB3 PRO A 19 -21.093 32.013 19.679 1.00 1.04 H new ATOM 0 HG2 PRO A 19 -21.112 34.553 18.096 1.00 1.01 H new ATOM 0 HG3 PRO A 19 -20.117 33.125 17.889 1.00 1.01 H new ATOM 0 HD2 PRO A 19 -22.276 33.653 16.295 1.00 0.94 H new ATOM 0 HD3 PRO A 19 -21.730 32.021 16.625 1.00 0.94 H new ATOM 296 N PRO A 20 -24.049 35.040 19.295 1.00 0.73 N ATOM 297 CA PRO A 20 -24.903 36.116 19.878 1.00 0.68 C ATOM 298 C PRO A 20 -26.262 36.097 19.176 1.00 0.58 C ATOM 299 O PRO A 20 -26.351 35.800 17.998 1.00 0.58 O ATOM 300 CB PRO A 20 -24.158 37.407 19.576 1.00 0.69 C ATOM 301 CG PRO A 20 -23.342 37.084 18.384 1.00 0.73 C ATOM 302 CD PRO A 20 -22.957 35.640 18.522 1.00 0.79 C ATOM 0 HA PRO A 20 -25.080 35.998 20.947 1.00 0.68 H new ATOM 0 HB2 PRO A 20 -24.847 38.227 19.377 1.00 0.69 H new ATOM 0 HB3 PRO A 20 -23.533 37.712 20.416 1.00 0.69 H new ATOM 0 HG2 PRO A 20 -23.908 37.251 17.467 1.00 0.73 H new ATOM 0 HG3 PRO A 20 -22.458 37.720 18.333 1.00 0.73 H new ATOM 0 HD2 PRO A 20 -22.852 35.163 17.548 1.00 0.79 H new ATOM 0 HD3 PRO A 20 -22.001 35.531 19.035 1.00 0.79 H new ATOM 325 N LYS A 22 -28.704 33.952 19.156 1.00 0.60 N ATOM 326 CA LYS A 22 -28.878 32.626 18.476 1.00 0.68 C ATOM 327 C LYS A 22 -30.370 32.291 18.300 1.00 0.61 C ATOM 328 O LYS A 22 -30.866 31.307 18.817 1.00 0.73 O ATOM 329 CB LYS A 22 -28.180 31.606 19.391 1.00 0.88 C ATOM 330 CG LYS A 22 -28.796 31.630 20.797 1.00 0.95 C ATOM 331 CD LYS A 22 -27.744 32.089 21.814 1.00 1.15 C ATOM 332 CE LYS A 22 -26.596 31.076 21.865 1.00 1.46 C ATOM 333 NZ LYS A 22 -25.458 31.814 22.487 1.00 1.57 N ATOM 0 HA LYS A 22 -28.449 32.623 17.474 1.00 0.68 H new ATOM 0 HB2 LYS A 22 -28.270 30.606 18.966 1.00 0.88 H new ATOM 0 HB3 LYS A 22 -27.115 31.832 19.451 1.00 0.88 H new ATOM 0 HG2 LYS A 22 -29.653 32.303 20.817 1.00 0.95 H new ATOM 0 HG3 LYS A 22 -29.163 30.638 21.061 1.00 0.95 H new ATOM 0 HD2 LYS A 22 -27.362 33.072 21.538 1.00 1.15 H new ATOM 0 HD3 LYS A 22 -28.197 32.189 22.800 1.00 1.15 H new ATOM 0 HE2 LYS A 22 -26.868 30.200 22.454 1.00 1.46 H new ATOM 0 HE3 LYS A 22 -26.338 30.721 20.867 1.00 1.46 H new ATOM 0 HZ1 LYS A 22 -24.590 31.248 22.403 1.00 1.57 H new ATOM 0 HZ2 LYS A 22 -25.327 32.724 22.000 1.00 1.57 H new ATOM 0 HZ3 LYS A 22 -25.663 31.986 23.492 1.00 1.57 H new ATOM 347 N THR A 23 -31.083 33.112 17.573 1.00 0.46 N ATOM 348 CA THR A 23 -32.544 32.867 17.351 1.00 0.44 C ATOM 349 C THR A 23 -32.882 32.832 15.844 1.00 0.34 C ATOM 350 O THR A 23 -33.945 32.388 15.458 1.00 0.38 O ATOM 351 CB THR A 23 -33.235 34.040 18.067 1.00 0.50 C ATOM 352 OG1 THR A 23 -33.637 33.619 19.365 1.00 0.62 O ATOM 353 CG2 THR A 23 -34.465 34.512 17.289 1.00 0.49 C ATOM 0 H THR A 23 -30.715 33.948 17.119 1.00 0.46 H new ATOM 0 HA THR A 23 -32.872 31.902 17.737 1.00 0.44 H new ATOM 0 HB THR A 23 -32.531 34.869 18.135 1.00 0.50 H new ATOM 0 HG1 THR A 23 -34.312 34.237 19.715 1.00 0.62 H new ATOM 0 HG21 THR A 23 -34.934 35.342 17.818 1.00 0.49 H new ATOM 0 HG22 THR A 23 -34.163 34.840 16.295 1.00 0.49 H new ATOM 0 HG23 THR A 23 -35.176 33.691 17.199 1.00 0.49 H new ATOM 361 N CYS A 24 -31.991 33.296 14.995 1.00 0.28 N ATOM 362 CA CYS A 24 -32.258 33.298 13.517 1.00 0.27 C ATOM 363 C CYS A 24 -32.814 31.947 13.041 1.00 0.26 C ATOM 364 O CYS A 24 -33.835 31.891 12.388 1.00 0.34 O ATOM 365 CB CYS A 24 -30.896 33.565 12.876 1.00 0.34 C ATOM 366 SG CYS A 24 -30.473 35.315 13.067 1.00 0.57 S ATOM 0 H CYS A 24 -31.084 33.676 15.265 1.00 0.28 H new ATOM 0 HA CYS A 24 -33.005 34.044 13.247 1.00 0.27 H new ATOM 0 HB2 CYS A 24 -30.133 32.942 13.344 1.00 0.34 H new ATOM 0 HB3 CYS A 24 -30.921 33.299 11.819 1.00 0.34 H new ATOM 0 HG CYS A 24 -29.314 35.543 12.524 1.00 0.57 H new ATOM 372 N LEU A 25 -32.148 30.864 13.356 1.00 0.28 N ATOM 373 CA LEU A 25 -32.639 29.520 12.912 1.00 0.35 C ATOM 374 C LEU A 25 -33.638 28.936 13.914 1.00 0.42 C ATOM 375 O LEU A 25 -34.565 28.243 13.541 1.00 0.58 O ATOM 376 CB LEU A 25 -31.394 28.633 12.874 1.00 0.46 C ATOM 377 CG LEU A 25 -30.933 28.440 11.432 1.00 0.50 C ATOM 378 CD1 LEU A 25 -29.724 27.503 11.411 1.00 0.65 C ATOM 379 CD2 LEU A 25 -32.067 27.825 10.611 1.00 0.48 C ATOM 0 H LEU A 25 -31.286 30.851 13.901 1.00 0.28 H new ATOM 0 HA LEU A 25 -33.147 29.587 11.950 1.00 0.35 H new ATOM 0 HB2 LEU A 25 -30.596 29.087 13.462 1.00 0.46 H new ATOM 0 HB3 LEU A 25 -31.613 27.666 13.327 1.00 0.46 H new ATOM 0 HG LEU A 25 -30.658 29.404 11.004 1.00 0.50 H new ATOM 0 HD11 LEU A 25 -29.391 27.362 10.383 1.00 0.65 H new ATOM 0 HD12 LEU A 25 -28.916 27.939 11.998 1.00 0.65 H new ATOM 0 HD13 LEU A 25 -30.003 26.539 11.837 1.00 0.65 H new ATOM 0 HD21 LEU A 25 -31.737 27.687 9.581 1.00 0.48 H new ATOM 0 HD22 LEU A 25 -32.342 26.860 11.036 1.00 0.48 H new ATOM 0 HD23 LEU A 25 -32.931 28.489 10.630 1.00 0.48 H new ATOM 391 N LYS A 26 -33.410 29.192 15.179 1.00 0.48 N ATOM 392 CA LYS A 26 -34.285 28.652 16.282 1.00 0.58 C ATOM 393 C LYS A 26 -35.720 28.346 15.813 1.00 0.60 C ATOM 394 O LYS A 26 -36.091 27.198 15.652 1.00 0.71 O ATOM 395 CB LYS A 26 -34.296 29.752 17.347 1.00 0.61 C ATOM 396 CG LYS A 26 -33.557 29.276 18.598 1.00 0.72 C ATOM 397 CD LYS A 26 -33.669 30.339 19.700 1.00 0.74 C ATOM 398 CE LYS A 26 -35.145 30.588 20.044 1.00 0.78 C ATOM 399 NZ LYS A 26 -35.481 31.907 19.423 1.00 0.70 N ATOM 0 H LYS A 26 -32.635 29.768 15.507 1.00 0.48 H new ATOM 0 HA LYS A 26 -33.897 27.702 16.650 1.00 0.58 H new ATOM 0 HB2 LYS A 26 -33.823 30.653 16.956 1.00 0.61 H new ATOM 0 HB3 LYS A 26 -35.323 30.015 17.599 1.00 0.61 H new ATOM 0 HG2 LYS A 26 -33.979 28.333 18.945 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -32.509 29.089 18.364 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -33.131 30.011 20.589 1.00 0.74 H new ATOM 0 HD3 LYS A 26 -33.203 31.267 19.370 1.00 0.74 H new ATOM 0 HE2 LYS A 26 -35.780 29.795 19.649 1.00 0.78 H new ATOM 0 HE3 LYS A 26 -35.298 30.611 21.123 1.00 0.78 H new ATOM 0 HZ1 LYS A 26 -36.318 32.308 19.892 1.00 0.70 H new ATOM 0 HZ2 LYS A 26 -34.677 32.558 19.533 1.00 0.70 H new ATOM 0 HZ3 LYS A 26 -35.682 31.773 18.411 1.00 0.70 H new ATOM 413 N GLU A 27 -36.526 29.357 15.602 1.00 0.59 N ATOM 414 CA GLU A 27 -37.936 29.116 15.151 1.00 0.66 C ATOM 415 C GLU A 27 -38.090 29.430 13.653 1.00 0.61 C ATOM 416 O GLU A 27 -39.117 29.910 13.210 1.00 0.79 O ATOM 417 CB GLU A 27 -38.801 30.054 16.007 1.00 0.75 C ATOM 418 CG GLU A 27 -38.411 31.520 15.757 1.00 0.68 C ATOM 419 CD GLU A 27 -37.604 32.043 16.946 1.00 0.67 C ATOM 420 OE1 GLU A 27 -36.395 31.889 16.926 1.00 0.62 O ATOM 421 OE2 GLU A 27 -38.206 32.578 17.861 1.00 0.88 O ATOM 0 H GLU A 27 -36.271 30.337 15.722 1.00 0.59 H new ATOM 0 HA GLU A 27 -38.232 28.074 15.275 1.00 0.66 H new ATOM 0 HB2 GLU A 27 -39.854 29.906 15.769 1.00 0.75 H new ATOM 0 HB3 GLU A 27 -38.675 29.813 17.062 1.00 0.75 H new ATOM 0 HG2 GLU A 27 -37.824 31.600 14.842 1.00 0.68 H new ATOM 0 HG3 GLU A 27 -39.306 32.126 15.616 1.00 0.68 H new ATOM 428 N GLU A 28 -37.075 29.156 12.873 1.00 0.50 N ATOM 429 CA GLU A 28 -37.147 29.430 11.407 1.00 0.47 C ATOM 430 C GLU A 28 -36.712 28.197 10.606 1.00 0.44 C ATOM 431 O GLU A 28 -37.383 27.792 9.677 1.00 0.53 O ATOM 432 CB GLU A 28 -36.172 30.584 11.176 1.00 0.41 C ATOM 433 CG GLU A 28 -36.908 31.921 11.317 1.00 0.47 C ATOM 434 CD GLU A 28 -36.553 32.828 10.136 1.00 0.46 C ATOM 435 OE1 GLU A 28 -35.483 33.413 10.164 1.00 0.44 O ATOM 436 OE2 GLU A 28 -37.355 32.918 9.222 1.00 0.64 O ATOM 0 H GLU A 28 -36.194 28.752 13.192 1.00 0.50 H new ATOM 0 HA GLU A 28 -38.160 29.673 11.085 1.00 0.47 H new ATOM 0 HB2 GLU A 28 -35.354 30.531 11.895 1.00 0.41 H new ATOM 0 HB3 GLU A 28 -35.729 30.505 10.183 1.00 0.41 H new ATOM 0 HG2 GLU A 28 -37.985 31.754 11.350 1.00 0.47 H new ATOM 0 HG3 GLU A 28 -36.632 32.403 12.255 1.00 0.47 H new